Items where Division is "Faculties (pre 2018 reorg) > Faculty of Natural and Environmental Sciences (pre 2018 reorg) > Chemistry (pre 2018 reorg) > Computational Systems Chemistry (pre 2018 reorg)
Current Faculties > Faculty of Engineering and Physical Sciences > Chemistry and Chemical Engineering > Chemistry (pre 2018 reorg) > Computational Systems Chemistry (pre 2018 reorg)
Chemistry and Chemical Engineering > Chemistry (pre 2018 reorg) > Computational Systems Chemistry (pre 2018 reorg)" and Year is 2010
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Number of items: 17.
Article
The delicate balance between gelation and crystallisation: structural and computational investigations - Dave J. Adams, Kyle Morris, Lin Chen, Louise C. Serpell, John Bacsa and Graeme M. Day
Type: Article
| 2010
| Item not available on this server.
Design principles and theory of paramagnetic fluorine-labelled lanthanide complexes as probes for19F magnetic resonance: a proof-of-concept study - Kirsten H. Chalmers, Elena De Luca, Naomi H. M. Hogg, Alan M. Kenwright, Ilya Kuprov, David Parker, Mauro Botta, J. Ian Wilson and Andrew M. Blamire
Type: Article
| 2010
| Item not available on this server.
Modal effects on pump-pulse propagation in an Ar-filled capillary - Richard T. Chapman, Thomas J. Butcher, Peter Horak, Francesco Poletti, Jeremy G. Frey and William S. Brocklesby
Type: Article
| 2010
Predicting stoichiometry and structure of solvates - Aurora J. Cruz-Cabeza, Shyam Karki, László Fábián, Tomislav Friščić, Graeme M. Day and William Jones
Type: Article
| 2010
| Item not available on this server.
Crystal packing predictions of the alpha-amino acids: methods assessment and structural observations - Graeme M. Day and Timothy G. Cooper
Type: Article
| 2010
| Item not available on this server.
Pseudoracemic amino acid complexes: blind predictions for flexible two-component crystals - Carl Henrik Görbitz, Bjørn Dalhus and Graeme M. Day
Type: Article
| 2010
| Item not available on this server.
Strategies for state space restriction in densely coupled spin systems with applications to spin chemistry - H. J. Hogben, P. J. Hore and Ilya Kuprov
Type: Article
| 2010
| Item not available on this server.
A study into the effect of subtle structural details and disorder on the terahertz spectrum of crystalline benzoic acid - Ruoyu Li, J. Axel Zeitler, Daniele Tomerini, Edward P. J. Parrott, Lynn F. Gladden and Graeme M. Day
Type: Article
| 2010
| Item not available on this server.
Probing the structure, conformation, and stereochemical exchange in a family of lanthanide complexes derived from tetrapyridyl-appended cyclen - Louise S. Natrajan, Ntai M. Khoabane, Benjamin L. Dadds, Christopher A. Muryn, Robin G. Pritchard, Sarah L. Heath, Alan M. Kenwright, Ilya Kuprov and Stephen Faulkner
Type: Article
| 2010
| Item not available on this server.
Modelling organic crystal structures using distributed multipole and polarizability-based model intermolecular potentials - Sarah L. Price, Maurice Leslie, Gareth W.A. Welch, Matthew Habgood, Louise S. Price, Panagiotis G. Karamertzanis and Graeme M. Day
Type: Article
| 2010
| Item not available on this server.
Directionality of electron-transfer reactions in photosystem I of prokaryotes: universality of the bidirectional electron-transfer model - Stefano Santabarbara, Ilya Kuprov, Oleg Poluektov, Antonio Casal, Charlotte A. Russell, Saul Purton and Michael C. W. Evans
Type: Article
| 2010
| Item not available on this server.
Interaction of charge carriers with lattice vibrations in oligoacene crystals from naphthalene to pentacene - Roel S. Sánchez-Carrera, Pavel Paramonov, Graeme M. Day, Veaceslav Coropceanu and Jean-Luc Brédas
Type: Article
| 2010
| Item not available on this server.
Experimental and predicted crystal structures of Pigment Red 168 and other dihalogenated anthanthrones - Martin U. Schmidt, Erich F. Paulus, Nadine Rademacher and G.M. Day
Type: Article
| 2010
| Item not available on this server.
Benchmarking NMR experiments: a relational database of protein pulse sequences - Russell R.P. Senthamarai, Ilya Kuprov and Konstantin Pervushin
Type: Article
| 2010
| Item not available on this server.
Book Section
Chapter 2. Computational crystal structure prediction: towards in silico solid form screening - Graeme M. Day
Type: Book Section
| 2010
| Wiley
| Item not available on this server.
Conference or Workshop Item
Spatio-spectral technique to verify pump-pulse propagation model in an Ar-filled capillary in the presence of high harmonic generation - T.J. Butcher, R.T. Chapman, P. Horak, F. Poletti, J.G. Frey and W.S. Brocklesby
Type: Conference or Workshop Item
| 2010
Influence of gas jet structure on high harmonic generation - J. Grant-Jacob, B. Mills, T.J. Butcher, R.T. Chapman, W.S. Brocklesby and J.G. Frey
Type: Conference or Workshop Item
| 2010